Geometry & MOs

Info

ID:	448502
PubChem CID:	135291393
Reduced:	SO2N4C21H22 (1)
Stoich.:	AB2C4D21E22 (1)
Weight, g/mol:	404.269086
ΔH_f, kcal/mol:	9.41
Dipole, Da:	6.08
IP(EA), eV:	-9.71(-1.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-tert-butyl-1-methyl-2-[5-methyl-5-[3-methyl-4-(trifluoromethyl)phenyl]hexan-2-yl]benzene

Drug info:

PubChemData

Smile

CC1=NN=C2N1C3=C(C=CS3)C(=N[C@H]2CC(=O)OC(C)(C)C)C4=CC=CC=C4

DOS

IR

Vibrations